(2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid

C29H24N2O4 — CID 25138238

IUPAC(2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O
InChIInChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26?,29-/m1/s1
InChIKeyBFZXMIUWGSTUAL-WMKGGLNKSA-N
MW464.52 g/mol
LogP5.13
Rot. Bonds6

About (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid

(2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid (PubChem CID 25138238) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
PubChem CID25138238
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name(2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O
InChIInChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26?,29-/m1/s1
InChIKeyBFZXMIUWGSTUAL-WMKGGLNKSA-N
XLogP5.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid (CID 25138238) is (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid is O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O.
What is the InChIKey of (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is BFZXMIUWGSTUAL-WMKGGLNKSA-N. The full InChI is InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26?,29-/m1/s1.
What are the key properties of (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
(2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 25138238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).